set.seed(42)
library(knitr)
library(ggplot2)
library(caret)
library(ggcorrplot)
library(dplyr)
Dane zostają zaczytane, poszczególnym komlumną wyznaczone są typy danych na podstawie wstępnego wczytania próbki danych.
initial <- read.csv(file = "sample_data2.csv", nrows = 1000, sep = ';', header = TRUE)
classes <- sapply(initial, class)
data <- read.csv("sample_data2.csv", sep = ";", comment.char = "", header = TRUE, na.strings = c('NAN'),blank.lines.skip = TRUE)
Zbudowany został wektor v_rm który posłużył do usunięcia części danych, odfiltrowanie wartości z tego wektora odbyło się względem kolumny res_name.
v_rm <- c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT", "XCC")
data_exclude_some_res_names <- data %>% filter(!is.na(res_name), !is.nan(res_name),!res_name %in% v_rm)
data_exclude_some_res_names_1 <- data_exclude_some_res_names %>% select(-skeleton_data)
data_without_missing_val <- data_exclude_some_res_names_1 %>% replace(is.na(.), 0)
data_without_missing_val_distinct <- data_without_missing_val %>% distinct(pdb_code, res_name)
kable(summary(data_without_missing_val))
| blob_coverage | res_coverage | title | pdb_code | res_name | res_id | chain_id | blob_volume_coverage | blob_volume_coverage_second | res_volume_coverage | res_volume_coverage_second | local_res_atom_count | local_res_atom_non_h_count | local_res_atom_non_h_occupancy_sum | local_res_atom_non_h_electron_sum | local_res_atom_non_h_electron_occupancy_sum | local_res_atom_C_count | local_res_atom_N_count | local_res_atom_O_count | local_res_atom_S_count | dict_atom_non_h_count | dict_atom_non_h_electron_sum | dict_atom_C_count | dict_atom_N_count | dict_atom_O_count | dict_atom_S_count | skeleton_cycle_4 | skeleton_diameter | skeleton_cycle_6 | skeleton_cycle_7 | skeleton_closeness_006_008 | skeleton_closeness_002_004 | skeleton_cycle_3 | skeleton_avg_degree | skeleton_closeness_004_006 | skeleton_closeness_010_012 | skeleton_closeness_012_014 | skeleton_edges | skeleton_radius | skeleton_cycle_8_plus | skeleton_closeness_020_030 | skeleton_deg_5_plus | skeleton_closeness_016_018 | skeleton_closeness_008_010 | skeleton_closeness_018_020 | skeleton_average_clustering | skeleton_closeness_040_050 | skeleton_closeness_014_016 | skeleton_center | skeleton_closeness_000_002 | skeleton_density | skeleton_closeness_030_040 | skeleton_deg_4 | skeleton_deg_0 | skeleton_deg_1 | skeleton_deg_2 | skeleton_deg_3 | skeleton_graph_clique_number | skeleton_nodes | skeleton_cycles | skeleton_cycle_5 | skeleton_closeness_050_plus | skeleton_periphery | local_volume | local_electrons | local_mean | local_std | local_min | local_max | local_max_over_std | local_skewness | local_cut_by_mainchain_volume | local_near_cut_count_C | local_near_cut_count_other | local_near_cut_count_S | local_near_cut_count_O | local_near_cut_count_N | part_00_shape_segments_count | part_00_density_segments_count | part_00_volume | part_00_electrons | part_00_mean | part_00_std | part_00_max | part_00_max_over_std | part_00_skewness | part_00_parts | part_00_shape_O3 | part_00_shape_O4 | part_00_shape_O5 | part_00_shape_FL | part_00_shape_O3_norm | part_00_shape_O4_norm | part_00_shape_O5_norm | part_00_shape_FL_norm | part_00_shape_I1 | part_00_shape_I2 | part_00_shape_I3 | part_00_shape_I4 | part_00_shape_I5 | part_00_shape_I6 | part_00_shape_I1_norm | part_00_shape_I2_norm | part_00_shape_I3_norm | part_00_shape_I4_norm | part_00_shape_I5_norm | part_00_shape_I6_norm | part_00_shape_M000 | part_00_shape_CI | part_00_shape_E3_E1 | part_00_shape_E2_E1 | part_00_shape_E3_E2 | part_00_shape_sqrt_E1 | part_00_shape_sqrt_E2 | part_00_shape_sqrt_E3 | part_00_density_O3 | part_00_density_O4 | part_00_density_O5 | part_00_density_FL | part_00_density_O3_norm | part_00_density_O4_norm | part_00_density_O5_norm | part_00_density_FL_norm | part_00_density_I1 | part_00_density_I2 | part_00_density_I3 | part_00_density_I4 | part_00_density_I5 | part_00_density_I6 | part_00_density_I1_norm | part_00_density_I2_norm | part_00_density_I3_norm | part_00_density_I4_norm | part_00_density_I5_norm | part_00_density_I6_norm | part_00_density_M000 | part_00_density_CI | part_00_density_E3_E1 | part_00_density_E2_E1 | part_00_density_E3_E2 | part_00_density_sqrt_E1 | part_00_density_sqrt_E2 | part_00_density_sqrt_E3 | part_00_shape_Z_7_3 | part_00_shape_Z_0_0 | part_00_shape_Z_7_0 | part_00_shape_Z_7_1 | part_00_shape_Z_3_0 | part_00_shape_Z_5_2 | part_00_shape_Z_6_1 | part_00_shape_Z_3_1 | part_00_shape_Z_6_0 | part_00_shape_Z_2_1 | part_00_shape_Z_6_3 | part_00_shape_Z_2_0 | part_00_shape_Z_6_2 | part_00_shape_Z_5_0 | part_00_shape_Z_5_1 | part_00_shape_Z_4_2 | part_00_shape_Z_1_0 | part_00_shape_Z_4_1 | part_00_shape_Z_7_2 | part_00_shape_Z_4_0 | part_00_density_Z_7_3 | part_00_density_Z_0_0 | part_00_density_Z_7_0 | part_00_density_Z_7_1 | part_00_density_Z_3_0 | part_00_density_Z_5_2 | part_00_density_Z_6_1 | part_00_density_Z_3_1 | part_00_density_Z_6_0 | part_00_density_Z_2_1 | part_00_density_Z_6_3 | part_00_density_Z_2_0 | part_00_density_Z_6_2 | part_00_density_Z_5_0 | part_00_density_Z_5_1 | part_00_density_Z_4_2 | part_00_density_Z_1_0 | part_00_density_Z_4_1 | part_00_density_Z_7_2 | part_00_density_Z_4_0 | part_01_shape_segments_count | part_01_density_segments_count | part_01_volume | part_01_electrons | part_01_mean | part_01_std | part_01_max | part_01_max_over_std | part_01_skewness | part_01_parts | part_01_shape_O3 | part_01_shape_O4 | part_01_shape_O5 | part_01_shape_FL | part_01_shape_O3_norm | part_01_shape_O4_norm | part_01_shape_O5_norm | part_01_shape_FL_norm | part_01_shape_I1 | part_01_shape_I2 | part_01_shape_I3 | part_01_shape_I4 | part_01_shape_I5 | part_01_shape_I6 | part_01_shape_I1_norm | part_01_shape_I2_norm | part_01_shape_I3_norm | part_01_shape_I4_norm | part_01_shape_I5_norm | part_01_shape_I6_norm | part_01_shape_M000 | part_01_shape_CI | part_01_shape_E3_E1 | part_01_shape_E2_E1 | part_01_shape_E3_E2 | part_01_shape_sqrt_E1 | part_01_shape_sqrt_E2 | part_01_shape_sqrt_E3 | part_01_density_O3 | part_01_density_O4 | part_01_density_O5 | part_01_density_FL | part_01_density_O3_norm | part_01_density_O4_norm | part_01_density_O5_norm | part_01_density_FL_norm | part_01_density_I1 | part_01_density_I2 | part_01_density_I3 | part_01_density_I4 | part_01_density_I5 | part_01_density_I6 | part_01_density_I1_norm | part_01_density_I2_norm | part_01_density_I3_norm | part_01_density_I4_norm | part_01_density_I5_norm | part_01_density_I6_norm | part_01_density_M000 | part_01_density_CI | part_01_density_E3_E1 | part_01_density_E2_E1 | part_01_density_E3_E2 | part_01_density_sqrt_E1 | part_01_density_sqrt_E2 | part_01_density_sqrt_E3 | part_01_shape_Z_7_3 | part_01_shape_Z_0_0 | part_01_shape_Z_7_0 | part_01_shape_Z_7_1 | part_01_shape_Z_3_0 | part_01_shape_Z_5_2 | part_01_shape_Z_6_1 | part_01_shape_Z_3_1 | part_01_shape_Z_6_0 | part_01_shape_Z_2_1 | part_01_shape_Z_6_3 | part_01_shape_Z_2_0 | part_01_shape_Z_6_2 | part_01_shape_Z_5_0 | part_01_shape_Z_5_1 | part_01_shape_Z_4_2 | part_01_shape_Z_1_0 | part_01_shape_Z_4_1 | part_01_shape_Z_7_2 | part_01_shape_Z_4_0 | part_01_density_Z_7_3 | part_01_density_Z_0_0 | part_01_density_Z_7_0 | part_01_density_Z_7_1 | part_01_density_Z_3_0 | part_01_density_Z_5_2 | part_01_density_Z_6_1 | part_01_density_Z_3_1 | part_01_density_Z_6_0 | part_01_density_Z_2_1 | part_01_density_Z_6_3 | part_01_density_Z_2_0 | part_01_density_Z_6_2 | part_01_density_Z_5_0 | part_01_density_Z_5_1 | part_01_density_Z_4_2 | part_01_density_Z_1_0 | part_01_density_Z_4_1 | part_01_density_Z_7_2 | part_01_density_Z_4_0 | part_02_shape_segments_count | part_02_density_segments_count | part_02_volume | part_02_electrons | part_02_mean | part_02_std | part_02_max | part_02_max_over_std | part_02_skewness | part_02_parts | part_02_shape_O3 | part_02_shape_O4 | part_02_shape_O5 | part_02_shape_FL | part_02_shape_O3_norm | part_02_shape_O4_norm | part_02_shape_O5_norm | part_02_shape_FL_norm | part_02_shape_I1 | part_02_shape_I2 | part_02_shape_I3 | part_02_shape_I4 | part_02_shape_I5 | part_02_shape_I6 | part_02_shape_I1_norm | part_02_shape_I2_norm | part_02_shape_I3_norm | part_02_shape_I4_norm | part_02_shape_I5_norm | part_02_shape_I6_norm | part_02_shape_M000 | part_02_shape_CI | part_02_shape_E3_E1 | part_02_shape_E2_E1 | part_02_shape_E3_E2 | part_02_shape_sqrt_E1 | part_02_shape_sqrt_E2 | part_02_shape_sqrt_E3 | part_02_density_O3 | part_02_density_O4 | part_02_density_O5 | part_02_density_FL | part_02_density_O3_norm | part_02_density_O4_norm | part_02_density_O5_norm | part_02_density_FL_norm | part_02_density_I1 | part_02_density_I2 | part_02_density_I3 | part_02_density_I4 | part_02_density_I5 | part_02_density_I6 | part_02_density_I1_norm | part_02_density_I2_norm | part_02_density_I3_norm | part_02_density_I4_norm | part_02_density_I5_norm | part_02_density_I6_norm | part_02_density_M000 | part_02_density_CI | part_02_density_E3_E1 | part_02_density_E2_E1 | part_02_density_E3_E2 | part_02_density_sqrt_E1 | part_02_density_sqrt_E2 | part_02_density_sqrt_E3 | part_02_shape_Z_7_3 | part_02_shape_Z_0_0 | part_02_shape_Z_7_0 | part_02_shape_Z_7_1 | part_02_shape_Z_3_0 | part_02_shape_Z_5_2 | part_02_shape_Z_6_1 | part_02_shape_Z_3_1 | part_02_shape_Z_6_0 | part_02_shape_Z_2_1 | part_02_shape_Z_6_3 | part_02_shape_Z_2_0 | part_02_shape_Z_6_2 | part_02_shape_Z_5_0 | part_02_shape_Z_5_1 | part_02_shape_Z_4_2 | part_02_shape_Z_1_0 | part_02_shape_Z_4_1 | part_02_shape_Z_7_2 | part_02_shape_Z_4_0 | part_02_density_Z_7_3 | part_02_density_Z_0_0 | part_02_density_Z_7_0 | part_02_density_Z_7_1 | part_02_density_Z_3_0 | part_02_density_Z_5_2 | part_02_density_Z_6_1 | part_02_density_Z_3_1 | part_02_density_Z_6_0 | part_02_density_Z_2_1 | part_02_density_Z_6_3 | part_02_density_Z_2_0 | part_02_density_Z_6_2 | part_02_density_Z_5_0 | part_02_density_Z_5_1 | part_02_density_Z_4_2 | part_02_density_Z_1_0 | part_02_density_Z_4_1 | part_02_density_Z_7_2 | part_02_density_Z_4_0 | fo_col | fc_col | weight_col | grid_space | solvent_radius | solvent_opening_radius | resolution_max_limit | resolution | FoFc_mean | FoFc_std | FoFc_square_std | FoFc_min | FoFc_max | part_step_FoFc_std_min | part_step_FoFc_std_max | part_step_FoFc_std_step | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ‘{GOL:A:501:0: 100.0}’: 2 | ‘{017:B:201:2: 45.9}’: 1 | 3th1 3PH 302 A: 6 | 4n4o : 58 | SO4 : 214 | Min. : 0.0 | A :1068 | Min. :0.02837 | Min. :0.00000 | Min. :0.006154 | Min. :0.00000 | Min. : 1.00 | Min. : 1.00 | Min. :-7.38 | Min. : 7.0 | Min. :-45.91 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. :0.0000 | Min. : 0.00 | Min. : 0.0 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00000 | Min. : 0.00000 | Min. : 0.000 | Min. : 0.00000 | Min. : 0.0000 | Min. :0.000 | Min. : 0.0000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.0000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.000 | Min. :0.0000000 | Min. : 0.000 | Min. : 0.000 | Min. : 1.000 | Min. :0.0000 | Min. :0.00000 | Min. : 0.000 | Min. : 0.0000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. :1.000 | Min. : 1.00 | Min. : 0.000 | Min. : 0.0000 | Min. : 0.000 | Min. : 1 | Min. : 97.34 | Min. : 0.3611 | Min. :0.00194 | Min. :0.01680 | Min. :0 | Min. : 0.1087 | Min. : 3.125 | Min. :0.02982 | Min. : 0.000 | Min. : 0.000 | Min. :0.00000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.000 | Min. : 1.0 | Min. : 1.0 | Min. : 2.048 | Min. : 0.3611 | Min. :0.09946 | Min. :0.003911 | Min. : 0.1087 | Min. : 3.125 | Min. :0.00297 | Min. : 1.000 | Min. : 2507 | Min. :2.028e+06 | Min. :5.290e+08 | Min. :1.909e+05 | Min. :0.2311 | Min. :0.01780 | Min. :0.0004538 | Min. : 0.000003 | Min. :3.031e+04 | Min. :2.302e+08 | Min. :2.168e+08 | Min. :7.791e+04 | Min. :8.760e+02 | Min. :2.698e+07 | Min. : 0.06365 | Min. : 0.001080 | Min. : 0.00081 | Min. :0.000001 | Min. :0.000000 | Min. : 0.004909 | Min. : 256.0 | Min. :-36.83657 | Min. :0.01306 | Min. :0.02143 | Min. :0.0328 | Min. : 1.948 | Min. : 1.234 | Min. :1.045 | Min. : 474 | Min. :6.556e+04 | Min. :2.775e+06 | Min. :6.632e+03 | Min. :0.05486 | Min. :0.00097 | Min. :0.0000056 | Min. : 0.00000 | Min. :6.149e+03 | Min. :8.129e+06 | Min. :9.397e+06 | Min. :2.778e+03 | Min. :2.090e+02 | Min. :1.110e+06 | Min. : 0.00494 | Min. : 0.0000 | Min. : 0.000 | Min. : 0.00000 | Min. : 0.00000 | Min. : 0.0001 | Min. : 45.14 | Min. :-43.45620 | Min. :0.01298 | Min. :0.0206 | Min. :0.04059 | Min. : 1.841 | Min. : 1.223 | Min. :1.031 | Min. : 8.044 | Min. : 7.818 | Min. : 2.383 | Min. : 5.575 | Min. : 1.720 | Min. : 6.214 | Min. : 3.01 | Min. : 4.066 | Min. : 0.2346 | Min. : 6.703 | Min. : 6.003 | Min. : 4.133 | Min. : 4.718 | Min. : 1.590 | Min. : 5.021 | Min. : 6.142 | Min. :0.9579 | Min. : 4.086 | Min. : 7.096 | Min. : 0.1017 | Min. : 5.981 | Min. : 3.283 | Min. : 2.147 | Min. : 4.493 | Min. : 1.258 | Min. : 4.702 | Min. : 1.747 | Min. : 3.024 | Min. : 0.2125 | Min. : 4.008 | Min. : 3.038 | Min. : 2.865 | Min. : 2.669 | Min. : 1.016 | Min. : 3.849 | Min. : 2.984 | Min. :0.9125 | Min. : 1.928 | Min. : 5.110 | Min. : 0.2787 | Min. : 0.0 | Min. : 0.0 | Min. : 0.00 | Min. : 0.000 | Min. :0.0000 | Min. :0.00000 | Min. : 0.0000 | Min. : 0.000 | Min. :0.00000 | Min. : 0.000 | Min. : 0 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.0000 | Min. :0.00000 | Min. :0.0000000 | Min. : 0.000000 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. : 0.00000 | Min. : 0.000000 | Min. : 0.0000 | Min. : 0.000000 | Min. : 0.000000 | Min. : 0.00000 | Min. : 0.0 | Min. :-46.43273 | Min. :0.00000 | Min. :0.0000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.000 | Min. :0.000 | Min. : 0 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.0000 | Min. :0.00000 | Min. :0.000000 | Min. : 0.00000 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. : 0.0000 | Min. : 0.0000 | Min. : 0.000 | Min. : 0.00000 | Min. : 0.00000 | Min. : 0.0000 | Min. : 0.0 | Min. :-51.40627 | Min. :0.00000 | Min. :0.0000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.000 | Min. :0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.00 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. :0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00 | Min. :0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.0 | Min. : 0.0 | Min. : 0.000 | Min. : 0.000 | Min. :0.0000 | Min. :0.00000 | Min. : 0.0000 | Min. : 0.000 | Min. :0.00000 | Min. : 0.0 | Min. : 0 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. : 0.0000 | Min. :0.00000 | Min. :0.0000000 | Min. : 0.00000 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. : 0.00000 | Min. : 0.0000 | Min. : 0.00 | Min. : 0.00000 | Min. : 0.00000 | Min. : 0.0000 | Min. : 0.0 | Min. :-52.53847 | Min. :0.00000 | Min. :0.0000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.000 | Min. :0.000 | Min. : 0 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :-3.000e+00 | Min. : 0.0000 | Min. :0.00000 | Min. :0.0000000 | Min. : -0.00013 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. :-1.000e+00 | Min. :0.000e+00 | Min. :0.000e+00 | Min. : 0.0000 | Min. : 0.000 | Min. : 0.0 | Min. : -0.00003 | Min. : 0.00000 | Min. : 0.000 | Min. : 0.0 | Min. :-55.31047 | Min. :0.00000 | Min. :0.0000 | Min. :0.0000 | Min. : 0.000 | Min. : 0.000 | Min. :0.000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.00 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. :0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.00 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | Min. :0.000 | Min. : 0.000 | Min. : 0.000 | Min. : 0.000 | DELFWT:1995 | PHDELWT:1995 | Min. :0 | Min. :0.2 | Min. :1.9 | Min. :1.4 | Min. :1 | Min. :0.8697 | Min. :-6.051e-08 | Min. :0.03330 | Min. :0.001109 | Min. :-2.4216 | Min. : 0.2261 | Min. :2.8 | Min. :4.05 | Min. :0.5 | |
| ‘{017:B:201:2: 76.1}’ : 1 | ‘{11C:A:367:0: 17.4}’: 1 | 3th1 3PH 302 B: 6 | 5gmh : 48 | GOL : 118 | 1st Qu.: 301.0 | B : 457 | 1st Qu.:0.45801 | 1st Qu.:0.00000 | 1st Qu.:0.261512 | 1st Qu.:0.00000 | 1st Qu.: 4.00 | 1st Qu.: 4.00 | 1st Qu.: 3.00 | 1st Qu.: 36.0 | 1st Qu.: 30.00 | 1st Qu.: 0.000 | 1st Qu.: 0.000 | 1st Qu.: 1.000 | 1st Qu.:0.0000 | 1st Qu.: 3.00 | 1st Qu.: 30.0 | 1st Qu.: 0.000 | 1st Qu.: 0.000 | 1st Qu.: 1.000 | 1st Qu.:0.0000 | 1st Qu.: 0.000 | 1st Qu.: 2.00 | 1st Qu.: 0.00000 | 1st Qu.: 0.00000 | 1st Qu.: 0.000 | 1st Qu.: 0.00000 | 1st Qu.: 0.0000 | 1st Qu.:1.333 | 1st Qu.: 0.0000 | 1st Qu.: 0.000 | 1st Qu.: 0.000 | 1st Qu.: 2.00 | 1st Qu.: 1.00 | 1st Qu.: 0.0000 | 1st Qu.: 0.00 | 1st Qu.: 0.000 | 1st Qu.: 0.00 | 1st Qu.: 0.00 | 1st Qu.: 0.000 | 1st Qu.:0.0000000 | 1st Qu.: 0.000 | 1st Qu.: 0.000 | 1st Qu.: 1.000 | 1st Qu.:0.0000 | 1st Qu.:0.02307 | 1st Qu.: 0.000 | 1st Qu.: 0.0000 | 1st Qu.:0.0000 | 1st Qu.: 2.000 | 1st Qu.: 1.00 | 1st Qu.: 0.000 | 1st Qu.:2.000 | 1st Qu.: 3.00 | 1st Qu.: 0.000 | 1st Qu.: 0.0000 | 1st Qu.: 0.000 | 1st Qu.: 2 | 1st Qu.: 214.48 | 1st Qu.: 3.4457 | 1st Qu.:0.01231 | 1st Qu.:0.06900 | 1st Qu.:0 | 1st Qu.: 0.5668 | 1st Qu.: 5.266 | 1st Qu.:0.12169 | 1st Qu.: 0.000 | 1st Qu.: 0.000 | 1st Qu.:0.00000 | 1st Qu.:0.0000 | 1st Qu.: 0.000 | 1st Qu.: 0.000 | 1st Qu.: 5.0 | 1st Qu.: 5.0 | 1st Qu.: 7.020 | 1st Qu.: 3.4377 | 1st Qu.:0.36300 | 1st Qu.:0.063029 | 1st Qu.: 0.5668 | 1st Qu.: 5.266 | 1st Qu.:0.05331 | 1st Qu.: 1.000 | 1st Qu.: 28632 | 1st Qu.:1.953e+08 | 1st Qu.:3.839e+11 | 1st Qu.:1.120e+09 | 1st Qu.:0.2667 | 1st Qu.:0.02138 | 1st Qu.:0.0005098 | 1st Qu.: 0.000606 | 1st Qu.:1.360e+06 | 1st Qu.:2.515e+11 | 1st Qu.:7.600e+11 | 1st Qu.:5.576e+08 | 1st Qu.:8.249e+07 | 1st Qu.:1.835e+10 | 1st Qu.: 0.09541 | 1st Qu.: 0.001871 | 1st Qu.: 0.00284 | 1st Qu.:0.000274 | 1st Qu.:0.000035 | 1st Qu.: 0.010208 | 1st Qu.: 877.5 | 1st Qu.: -0.85560 | 1st Qu.:0.08851 | 1st Qu.:0.22085 | 1st Qu.:0.3650 | 1st Qu.: 4.080 | 1st Qu.: 2.620 | 1st Qu.:2.007 | 1st Qu.: 12946 | 1st Qu.:3.947e+07 | 1st Qu.:3.365e+10 | 1st Qu.:1.565e+08 | 1st Qu.:0.38890 | 1st Qu.:0.04490 | 1st Qu.:0.0014202 | 1st Qu.: 0.00200 | 1st Qu.:5.894e+05 | 1st Qu.:4.961e+10 | 1st Qu.:1.466e+11 | 1st Qu.:8.706e+07 | 1st Qu.:1.784e+07 | 1st Qu.:3.451e+09 | 1st Qu.: 0.22331 | 1st Qu.: 0.0098 | 1st Qu.: 0.016 | 1st Qu.: 0.00097 | 1st Qu.: 0.00017 | 1st Qu.: 0.0347 | 1st Qu.: 429.71 | 1st Qu.: -0.89891 | 1st Qu.:0.08434 | 1st Qu.:0.2192 | 1st Qu.:0.36053 | 1st Qu.: 3.814 | 1st Qu.: 2.487 | 1st Qu.:1.921 | 1st Qu.: 15.830 | 1st Qu.:14.474 | 1st Qu.: 6.475 | 1st Qu.: 9.838 | 1st Qu.: 5.976 | 1st Qu.: 14.585 | 1st Qu.: 12.37 | 1st Qu.: 11.465 | 1st Qu.: 5.7947 | 1st Qu.: 19.997 | 1st Qu.: 19.103 | 1st Qu.: 14.929 | 1st Qu.: 16.759 | 1st Qu.: 5.537 | 1st Qu.: 11.345 | 1st Qu.: 19.786 | 1st Qu.:1.2560 | 1st Qu.: 16.565 | 1st Qu.: 13.317 | 1st Qu.: 8.4316 | 1st Qu.: 10.442 | 1st Qu.:10.128 | 1st Qu.: 5.903 | 1st Qu.: 7.372 | 1st Qu.: 4.310 | 1st Qu.: 9.726 | 1st Qu.: 7.336 | 1st Qu.: 7.432 | 1st Qu.: 3.5789 | 1st Qu.: 14.047 | 1st Qu.: 11.861 | 1st Qu.:10.915 | 1st Qu.: 10.438 | 1st Qu.: 5.050 | 1st Qu.: 7.941 | 1st Qu.: 13.756 | 1st Qu.:1.2445 | 1st Qu.: 12.257 | 1st Qu.: 9.146 | 1st Qu.: 7.1323 | 1st Qu.: 3.0 | 1st Qu.: 3.0 | 1st Qu.: 4.26 | 1st Qu.: 2.205 | 1st Qu.:0.3956 | 1st Qu.:0.05052 | 1st Qu.: 0.5668 | 1st Qu.: 5.266 | 1st Qu.:0.04181 | 1st Qu.: 1.000 | 1st Qu.: 12020 | 1st Qu.:3.649e+07 | 1st Qu.:3.192e+10 | 1st Qu.:9.162e+07 | 1st Qu.:0.2584 | 1st Qu.:0.02028 | 1st Qu.:0.0004839 | 1st Qu.: 0.000335 | 1st Qu.:3.980e+05 | 1st Qu.:2.072e+10 | 1st Qu.:6.399e+10 | 1st Qu.:4.379e+07 | 1st Qu.:4.413e+06 | 1st Qu.:2.246e+09 | 1st Qu.: 0.08621 | 1st Qu.: 0.001602 | 1st Qu.: 0.0021 | 1st Qu.: 0.000149 | 1st Qu.: 0.000015 | 1st Qu.: 0.00868 | 1st Qu.: 532.5 | 1st Qu.: -0.65945 | 1st Qu.:0.08088 | 1st Qu.:0.2119 | 1st Qu.:0.3634 | 1st Qu.: 3.422 | 1st Qu.: 2.179 | 1st Qu.:1.702 | 1st Qu.: 6082 | 1st Qu.:9.299e+06 | 1st Qu.:4.300e+09 | 1st Qu.:2.155e+07 | 1st Qu.:0.3560 | 1st Qu.:0.03813 | 1st Qu.:0.001134 | 1st Qu.: 0.00098 | 1st Qu.:1.872e+05 | 1st Qu.:4.998e+09 | 1st Qu.:1.337e+10 | 1st Qu.:1.053e+07 | 1st Qu.:1.532e+06 | 1st Qu.:4.933e+08 | 1st Qu.: 0.1811 | 1st Qu.: 0.0067 | 1st Qu.: 0.010 | 1st Qu.: 0.00048 | 1st Qu.: 0.00006 | 1st Qu.: 0.0255 | 1st Qu.: 275.6 | 1st Qu.: -0.70111 | 1st Qu.:0.07793 | 1st Qu.:0.2122 | 1st Qu.:0.3665 | 1st Qu.: 3.240 | 1st Qu.: 2.096 | 1st Qu.:1.659 | 1st Qu.: 11.96 | 1st Qu.:11.27 | 1st Qu.: 6.574 | 1st Qu.: 8.396 | 1st Qu.: 4.657 | 1st Qu.: 10.56 | 1st Qu.: 9.11 | 1st Qu.: 8.423 | 1st Qu.: 4.389 | 1st Qu.: 14.94 | 1st Qu.: 13.83 | 1st Qu.:10.87 | 1st Qu.: 12.03 | 1st Qu.: 5.390 | 1st Qu.: 8.113 | 1st Qu.: 14.06 | 1st Qu.:1.286 | 1st Qu.: 11.42 | 1st Qu.: 10.25 | 1st Qu.: 5.694 | 1st Qu.: 9.106 | 1st Qu.: 8.112 | 1st Qu.: 6.238 | 1st Qu.: 7.373 | 1st Qu.: 3.955 | 1st Qu.: 7.858 | 1st Qu.: 5.831 | 1st Qu.: 6.155 | 1st Qu.: 2.879 | 1st Qu.: 11.15 | 1st Qu.: 8.892 | 1st Qu.: 8.578 | 1st Qu.: 7.64 | 1st Qu.: 5.118 | 1st Qu.: 6.55 | 1st Qu.: 10.02 | 1st Qu.:1.275 | 1st Qu.: 8.375 | 1st Qu.: 8.303 | 1st Qu.: 4.54 | 1st Qu.: 2.0 | 1st Qu.: 2.0 | 1st Qu.: 2.428 | 1st Qu.: 1.321 | 1st Qu.:0.4034 | 1st Qu.:0.03900 | 1st Qu.: 0.5468 | 1st Qu.: 5.266 | 1st Qu.:0.03102 | 1st Qu.: 1.0 | 1st Qu.: 4432 | 1st Qu.:5.223e+06 | 1st Qu.:1.820e+09 | 1st Qu.:2.782e+06 | 1st Qu.: 0.2467 | 1st Qu.:0.01920 | 1st Qu.:0.0004671 | 1st Qu.: 0.00014 | 1st Qu.:8.071e+04 | 1st Qu.:1.148e+09 | 1st Qu.:1.934e+09 | 1st Qu.:1.220e+06 | 1st Qu.:1.081e+05 | 1st Qu.:1.450e+08 | 1st Qu.: 0.07639 | 1st Qu.: 0.0014 | 1st Qu.: 0.00 | 1st Qu.: 0.00006 | 1st Qu.: 0.00000 | 1st Qu.: 0.0068 | 1st Qu.: 303.5 | 1st Qu.: -0.40432 | 1st Qu.:0.06155 | 1st Qu.:0.1686 | 1st Qu.:0.2998 | 1st Qu.: 2.590 | 1st Qu.: 1.795 | 1st Qu.:1.408 | 1st Qu.: 2394 | 1st Qu.:1.506e+06 | 1st Qu.:2.653e+08 | 1st Qu.: 9.560e+05 | 1st Qu.: 0.2885 | 1st Qu.:0.02522 | 1st Qu.:0.0006706 | 1st Qu.: 0.00031 | 1st Qu.:4.289e+04 | 1st Qu.:3.184e+08 | 1st Qu.:5.579e+08 | 1st Qu.: 4.287e+05 | 1st Qu.:4.880e+04 | 1st Qu.:4.264e+07 | 1st Qu.: 0.1175 | 1st Qu.: 0.003 | 1st Qu.: 0.0 | 1st Qu.: 0.00014 | 1st Qu.: 0.00001 | 1st Qu.: 0.013 | 1st Qu.: 165.1 | 1st Qu.: -0.40216 | 1st Qu.:0.06093 | 1st Qu.:0.1716 | 1st Qu.:0.2968 | 1st Qu.: 2.473 | 1st Qu.: 1.756 | 1st Qu.:1.380 | 1st Qu.: 10.22 | 1st Qu.: 8.512 | 1st Qu.: 6.534 | 1st Qu.: 8.132 | 1st Qu.: 4.122 | 1st Qu.: 8.279 | 1st Qu.: 6.019 | 1st Qu.: 6.196 | 1st Qu.: 2.960 | 1st Qu.: 10.63 | 1st Qu.: 9.06 | 1st Qu.: 7.627 | 1st Qu.: 7.65 | 1st Qu.: 5.287 | 1st Qu.: 6.92 | 1st Qu.: 9.563 | 1st Qu.:1.260 | 1st Qu.: 7.576 | 1st Qu.: 9.222 | 1st Qu.: 3.638 | 1st Qu.: 8.959 | 1st Qu.: 6.279 | 1st Qu.: 6.325 | 1st Qu.: 7.440 | 1st Qu.: 3.886 | 1st Qu.: 7.20 | 1st Qu.: 4.065 | 1st Qu.: 5.259 | 1st Qu.: 2.007 | 1st Qu.: 8.192 | 1st Qu.: 6.32 | 1st Qu.: 6.077 | 1st Qu.: 5.346 | 1st Qu.: 5.141 | 1st Qu.: 6.333 | 1st Qu.: 6.616 | 1st Qu.:1.251 | 1st Qu.: 5.178 | 1st Qu.: 8.259 | 1st Qu.: 2.477 | NA | NA | 1st Qu.:0 | 1st Qu.:0.2 | 1st Qu.:1.9 | 1st Qu.:1.4 | 1st Qu.:1 | 1st Qu.:1.8889 | 1st Qu.:-6.266e-11 | 1st Qu.:0.08992 | 1st Qu.:0.008085 | 1st Qu.:-0.8208 | 1st Qu.: 1.1256 | 1st Qu.:2.8 | 1st Qu.:4.05 | 1st Qu.:0.5 | |
| ‘{11C:A:367:0: 66.8}’ : 1 | ‘{11C:A:367:0: 24.7}’: 1 | 4tqc 34J 302 A: 6 | 1oao : 45 | NAG : 116 | Median : 436.0 | C : 166 | Median :0.70445 | Median :0.00000 | Median :0.481975 | Median :0.00000 | Median : 7.00 | Median : 7.00 | Median : 6.00 | Median : 55.0 | Median : 48.00 | Median : 4.000 | Median : 0.000 | Median : 4.000 | Median :0.0000 | Median : 6.00 | Median : 54.0 | Median : 3.000 | Median : 0.000 | Median : 4.000 | Median :0.0000 | Median : 0.000 | Median : 14.00 | Median : 0.00000 | Median : 0.00000 | Median : 0.000 | Median : 0.00000 | Median : 0.0000 | Median :1.875 | Median : 0.0000 | Median : 0.000 | Median : 0.000 | Median : 14.00 | Median : 7.00 | Median : 0.0000 | Median : 0.00 | Median : 0.000 | Median : 0.00 | Median : 0.00 | Median : 0.000 | Median :0.0000000 | Median : 0.000 | Median : 0.000 | Median : 1.000 | Median :0.0000 | Median :0.08696 | Median : 0.000 | Median : 0.0000 | Median :0.0000 | Median : 2.000 | Median : 12.00 | Median : 0.000 | Median :2.000 | Median : 15.00 | Median : 0.000 | Median : 0.0000 | Median : 2.000 | Median : 2 | Median : 355.68 | Median : 8.2668 | Median :0.01915 | Median :0.09758 | Median :0 | Median : 0.8652 | Median : 7.302 | Median :0.17003 | Median : 0.000 | Median : 3.000 | Median :0.00000 | Median :0.0000 | Median : 1.000 | Median : 1.000 | Median : 27.0 | Median : 27.0 | Median : 16.000 | Median : 8.2556 | Median :0.49147 | Median :0.118203 | Median : 0.8652 | Median : 7.302 | Median :0.10791 | Median : 1.000 | Median : 108699 | Median :2.981e+09 | Median :2.426e+13 | Median :4.888e+10 | Median :0.3799 | Median :0.03360 | Median :0.0007630 | Median : 0.005749 | Median :9.359e+06 | Median :1.400e+13 | Median :3.542e+13 | Median :2.734e+10 | Median :8.273e+09 | Median :4.759e+11 | Median : 0.22560 | Median : 0.006664 | Median : 0.02366 | Median :0.003120 | Median :0.000978 | Median : 0.040933 | Median : 2000.0 | Median : -0.00026 | Median :0.17726 | Median :0.40450 | Median :0.5631 | Median : 5.950 | Median : 3.620 | Median :2.665 | Median : 53045 | Median :7.671e+08 | Median :2.769e+12 | Median :9.786e+09 | Median :0.61550 | Median :0.09118 | Median :0.0032518 | Median : 0.02021 | Median :3.948e+06 | Median :2.469e+12 | Median :6.271e+12 | Median :6.054e+09 | Median :2.312e+09 | Median :8.920e+10 | Median : 0.58556 | Median : 0.0501 | Median : 0.152 | Median : 0.01143 | Median : 0.00479 | Median : 0.1713 | Median : 1031.95 | Median : -0.00004 | Median :0.17660 | Median :0.4097 | Median :0.56523 | Median : 5.588 | Median : 3.381 | Median :2.500 | Median : 27.932 | Median :21.851 | Median : 10.205 | Median : 18.246 | Median :11.125 | Median : 25.520 | Median : 21.43 | Median : 18.940 | Median :10.3849 | Median : 29.995 | Median : 31.933 | Median : 23.224 | Median : 28.489 | Median :12.351 | Median : 21.242 | Median : 32.637 | Median :1.3960 | Median : 27.945 | Median : 24.571 | Median :16.1886 | Median : 20.119 | Median :15.696 | Median : 8.846 | Median : 14.377 | Median : 7.887 | Median : 18.229 | Median : 18.050 | Median :12.904 | Median : 8.5748 | Median : 22.343 | Median : 24.563 | Median :17.653 | Median : 22.776 | Median : 9.990 | Median : 15.805 | Median : 24.303 | Median :1.3813 | Median : 21.757 | Median : 18.297 | Median :13.4650 | Median : 15.0 | Median : 15.0 | Median : 11.79 | Median : 6.668 | Median :0.5377 | Median :0.10558 | Median : 0.8652 | Median : 7.302 | Median :0.09649 | Median : 1.000 | Median : 66253 | Median :1.152e+09 | Median :5.556e+12 | Median :1.390e+10 | Median :0.3514 | Median :0.02985 | Median :0.0006902 | Median : 0.004400 | Median :4.448e+06 | Median :2.902e+12 | Median :7.540e+12 | Median :7.970e+09 | Median :1.908e+09 | Median :1.262e+11 | Median : 0.19807 | Median : 0.005163 | Median : 0.0188 | Median : 0.002430 | Median : 0.000807 | Median : 0.03336 | Median : 1474.0 | Median : -0.00002 | Median :0.18397 | Median :0.4195 | Median :0.5769 | Median : 5.255 | Median : 3.268 | Median :2.435 | Median : 37580 | Median :3.425e+08 | Median :8.648e+11 | Median :3.349e+09 | Median :0.5700 | Median :0.08047 | Median :0.002843 | Median : 0.01289 | Median :2.261e+06 | Median :8.334e+11 | Median :1.886e+12 | Median :1.977e+09 | Median :6.986e+08 | Median :3.653e+10 | Median : 0.5089 | Median : 0.0364 | Median : 0.101 | Median : 0.00758 | Median : 0.00279 | Median : 0.1274 | Median : 833.5 | Median : 0.00000 | Median :0.18631 | Median :0.4253 | Median :0.5817 | Median : 4.876 | Median : 3.083 | Median :2.303 | Median : 22.70 | Median :18.76 | Median : 8.698 | Median : 14.713 | Median : 9.157 | Median : 21.27 | Median : 17.11 | Median : 15.922 | Median : 8.799 | Median : 25.29 | Median : 25.99 | Median :19.15 | Median : 22.73 | Median : 9.954 | Median : 17.163 | Median : 26.60 | Median :1.479 | Median : 22.28 | Median : 19.49 | Median :12.700 | Median : 16.665 | Median :14.106 | Median : 7.859 | Median : 11.884 | Median : 6.885 | Median : 15.843 | Median : 14.277 | Median :11.365 | Median : 6.699 | Median : 19.59 | Median : 20.446 | Median :15.390 | Median : 18.60 | Median : 8.498 | Median : 13.36 | Median : 20.77 | Median :1.468 | Median : 18.327 | Median : 14.761 | Median :11.24 | Median : 9.0 | Median : 9.0 | Median : 8.848 | Median : 5.206 | Median :0.5788 | Median :0.09384 | Median : 0.8618 | Median : 7.302 | Median :0.08395 | Median : 1.0 | Median : 39766 | Median :4.253e+08 | Median :1.202e+12 | Median :2.790e+09 | Median : 0.3015 | Median :0.02465 | Median :0.0005536 | Median : 0.00147 | Median :2.084e+06 | Median :7.080e+11 | Median :1.506e+12 | Median :1.349e+09 | Median :2.083e+08 | Median :3.703e+10 | Median : 0.13508 | Median : 0.0028 | Median : 0.01 | Median : 0.00070 | Median : 0.00018 | Median : 0.0188 | Median : 1106.0 | Median : 0.00000 | Median :0.17912 | Median :0.4055 | Median :0.5708 | Median : 4.508 | Median : 2.947 | Median :2.204 | Median : 25088 | Median :1.526e+08 | Median :2.642e+11 | Median : 9.138e+08 | Median : 0.4775 | Median :0.06031 | Median :0.0019618 | Median : 0.00382 | Median :1.212e+06 | Median :2.404e+11 | Median :5.288e+11 | Median : 4.745e+08 | Median :9.535e+07 | Median :1.302e+10 | Median : 0.3354 | Median : 0.018 | Median : 0.0 | Median : 0.00196 | Median : 0.00058 | Median : 0.067 | Median : 650.8 | Median : 0.00000 | Median :0.18180 | Median :0.4086 | Median :0.5760 | Median : 4.197 | Median : 2.776 | Median :2.107 | Median : 17.90 | Median :16.249 | Median : 8.268 | Median : 11.465 | Median : 7.003 | Median : 16.832 | Median : 13.667 | Median :13.249 | Median : 6.993 | Median : 20.94 | Median : 20.76 | Median :15.814 | Median : 18.23 | Median : 7.078 | Median : 13.49 | Median : 20.735 | Median :1.514 | Median : 17.308 | Median : 15.236 | Median : 9.334 | Median : 13.770 | Median :12.465 | Median : 7.935 | Median : 9.809 | Median : 5.647 | Median : 13.13 | Median : 10.392 | Median : 9.902 | Median : 4.957 | Median : 17.042 | Median : 15.93 | Median :13.204 | Median : 14.164 | Median : 6.936 | Median :10.885 | Median : 17.284 | Median :1.505 | Median : 14.715 | Median : 12.129 | Median : 8.674 | NA | NA | Median :0 | Median :0.2 | Median :1.9 | Median :1.4 | Median :1 | Median :2.1600 | Median :-1.150e-12 | Median :0.11645 | Median :0.013562 | Median :-0.6350 | Median : 1.9590 | Median :2.8 | Median :4.05 | Median :0.5 | |
| ‘{11C:A:367:0: 91.9}’ : 1 | ‘{11C:B:367:0: 50.2}’: 1 | 1jbq HEM 501 E: 4 | 2awe : 34 | HEM : 111 | Mean : 691.7 | D : 104 | Mean :0.64361 | Mean :0.02155 | Mean :0.514115 | Mean :0.08193 | Mean :13.94 | Mean :13.79 | Mean :12.99 | Mean :103.1 | Mean : 96.57 | Mean : 7.907 | Mean : 1.319 | Mean : 3.721 | Mean :0.2065 | Mean : 13.88 | Mean :103.8 | Mean : 7.897 | Mean : 1.275 | Mean : 3.884 | Mean :0.2025 | Mean : 1.134 | Mean : 24.76 | Mean : 0.04311 | Mean : 0.02506 | Mean : 2.281 | Mean : 0.02907 | Mean : 0.3383 | Mean :1.568 | Mean : 0.7674 | Mean : 3.494 | Mean : 3.527 | Mean : 38.67 | Mean : 12.68 | Mean : 0.7729 | Mean : 5.71 | Mean : 1.045 | Mean : 2.47 | Mean : 3.23 | Mean : 2.002 | Mean :0.0002918 | Mean : 2.583 | Mean : 3.004 | Mean : 1.734 | Mean :0.1118 | Mean :0.22569 | Mean : 3.033 | Mean : 0.1444 | Mean :0.1118 | Mean : 3.237 | Mean : 30.84 | Mean : 1.837 | Mean :1.896 | Mean : 37.22 | Mean : 2.447 | Mean : 0.1333 | Mean : 4.977 | Mean : 2 | Mean : 855.95 | Mean : 18.5353 | Mean :0.02422 | Mean :0.12339 | Mean :0 | Mean : 1.3603 | Mean : 10.247 | Mean :0.22322 | Mean : 0.462 | Mean : 4.735 | Mean :0.01905 | Mean :0.1333 | Mean : 2.296 | Mean : 2.247 | Mean : 409.3 | Mean : 409.3 | Mean : 33.834 | Mean : 18.2866 | Mean :0.58412 | Mean :0.212197 | Mean : 1.3603 | Mean : 10.247 | Mean :0.22186 | Mean : 1.083 | Mean : 1596541 | Mean :3.890e+12 | Mean :3.140e+18 | Mean :2.733e+15 | Mean :0.4863 | Mean :0.06004 | Mean :0.0018975 | Mean : 0.055016 | Mean :1.758e+09 | Mean :5.771e+18 | Mean :5.954e+19 | Mean :1.691e+15 | Mean :9.958e+14 | Mean :2.667e+16 | Mean : 0.52086 | Mean : 0.082883 | Mean : 0.69048 | Mean :0.037880 | Mean :0.026456 | Mean : 0.289778 | Mean : 4229.3 | Mean : -0.01950 | Mean :0.24592 | Mean :0.43609 | Mean :0.5465 | Mean : 8.123 | Mean : 4.546 | Mean :2.992 | Mean : 790175 | Mean :9.707e+11 | Mean :3.707e+17 | Mean :7.566e+14 | Mean :0.73756 | Mean :0.14079 | Mean :0.0071218 | Mean : 0.31568 | Mean :8.720e+08 | Mean :1.296e+18 | Mean :1.588e+19 | Mean :5.004e+14 | Mean :3.297e+14 | Mean :7.180e+15 | Mean : 1.36311 | Mean : 0.8667 | Mean : 8.417 | Mean : 0.25421 | Mean : 0.21323 | Mean : 1.3539 | Mean : 2285.83 | Mean : -0.00879 | Mean :0.24992 | Mean :0.4380 | Mean :0.54926 | Mean : 7.765 | Mean : 4.305 | Mean :2.822 | Mean : 42.261 | Mean :26.967 | Mean : 17.884 | Mean : 29.020 | Mean :15.311 | Mean : 36.059 | Mean : 32.70 | Mean : 25.065 | Mean :15.4944 | Mean : 39.323 | Mean : 47.960 | Mean : 29.134 | Mean : 43.356 | Mean :18.601 | Mean : 29.825 | Mean : 44.981 | Mean :1.4151 | Mean : 38.696 | Mean : 37.590 | Mean :21.3019 | Mean : 31.256 | Mean :19.610 | Mean :15.430 | Mean : 23.090 | Mean :11.389 | Mean : 26.225 | Mean : 25.582 | Mean :17.592 | Mean :13.3413 | Mean : 28.745 | Mean : 35.228 | Mean :22.378 | Mean : 32.490 | Mean :15.186 | Mean : 22.491 | Mean : 33.110 | Mean :1.4057 | Mean : 29.320 | Mean : 28.541 | Mean :17.8863 | Mean : 327.4 | Mean : 327.4 | Mean : 26.21 | Mean : 15.792 | Mean :0.6346 | Mean :0.20289 | Mean : 1.3574 | Mean : 10.211 | Mean :0.20986 | Mean : 1.269 | Mean : 1208495 | Mean :2.357e+12 | Mean :1.447e+18 | Mean :1.738e+15 | Mean :0.5154 | Mean :0.06844 | Mean :0.0022941 | Mean : 0.123942 | Mean :1.336e+09 | Mean :3.471e+18 | Mean :3.900e+19 | Mean :1.108e+15 | Mean :6.871e+14 | Mean :1.734e+16 | Mean : 0.68054 | Mean : 0.147512 | Mean : 1.8384 | Mean : 0.102321 | Mean : 0.087907 | Mean : 0.51620 | Mean : 3276.1 | Mean : -0.06151 | Mean :0.25337 | Mean :0.4364 | Mean :0.5518 | Mean : 7.457 | Mean : 4.105 | Mean :2.687 | Mean : 663248 | Mean :7.264e+11 | Mean :2.428e+17 | Mean :5.961e+14 | Mean :0.7377 | Mean :0.14081 | Mean :0.006911 | Mean : 0.55646 | Mean :7.330e+08 | Mean :9.474e+17 | Mean :1.225e+19 | Mean :4.028e+14 | Mean :2.740e+14 | Mean :5.534e+15 | Mean : 1.5971 | Mean : 1.0461 | Mean : 18.263 | Mean : 0.50047 | Mean : 0.46315 | Mean : 2.2113 | Mean : 1974.0 | Mean : -0.03694 | Mean :0.25746 | Mean :0.4389 | Mean :0.5548 | Mean : 7.154 | Mean : 3.909 | Mean :2.553 | Mean : 36.81 | Mean :22.99 | Mean : 16.471 | Mean : 25.688 | Mean :13.452 | Mean : 31.07 | Mean : 28.12 | Mean : 21.664 | Mean :13.751 | Mean : 33.36 | Mean : 41.15 | Mean :24.59 | Mean : 37.03 | Mean :16.635 | Mean : 25.663 | Mean : 38.15 | Mean :1.511 | Mean : 32.60 | Mean : 32.69 | Mean :18.135 | Mean : 28.725 | Mean :17.674 | Mean :14.756 | Mean : 21.409 | Mean :10.655 | Mean : 23.938 | Mean : 22.827 | Mean :16.189 | Mean :12.142 | Mean : 25.75 | Mean : 31.624 | Mean :19.929 | Mean : 28.98 | Mean :14.192 | Mean : 20.47 | Mean : 29.45 | Mean :1.503 | Mean : 25.852 | Mean : 26.148 | Mean :15.74 | Mean : 258.6 | Mean : 258.6 | Mean : 20.344 | Mean : 13.545 | Mean :0.6560 | Mean :0.19303 | Mean : 1.3270 | Mean : 9.957 | Mean :0.19767 | Mean : 1.3 | Mean : 914995 | Mean :1.443e+12 | Mean :6.885e+17 | Mean :1.127e+15 | Mean : 0.5217 | Mean :0.07555 | Mean :0.0027479 | Mean : 0.17658 | Mean :1.015e+09 | Mean :2.117e+18 | Mean :2.532e+19 | Mean :7.402e+14 | Mean :4.820e+14 | Mean :1.121e+16 | Mean : 0.94279 | Mean : 0.8425 | Mean : 29.93 | Mean : 0.14931 | Mean : 0.13113 | Mean : 2.0277 | Mean : 2543.0 | Mean : 0.06812 | Mean :0.25155 | Mean :0.4196 | Mean :0.5219 | Mean : 6.684 | Mean : 3.633 | Mean :2.370 | Mean : 550231 | Mean :5.354e+11 | Mean :1.568e+17 | Mean : 4.686e+14 | Mean : 0.7075 | Mean :0.13749 | Mean :0.0066783 | Mean : 0.66448 | Mean :6.089e+08 | Mean :6.820e+17 | Mean :9.168e+18 | Mean : 3.240e+14 | Mean :2.276e+14 | Mean :4.145e+15 | Mean : 2.3300 | Mean : 15.139 | Mean : 682.1 | Mean : 0.63563 | Mean : 0.61639 | Mean : 16.521 | Mean : 1693.2 | Mean : 0.09351 | Mean :0.25535 | Mean :0.4219 | Mean :0.5250 | Mean : 6.427 | Mean : 3.471 | Mean :2.262 | Mean : 31.55 | Mean :19.386 | Mean :14.794 | Mean : 22.335 | Mean :11.647 | Mean : 26.397 | Mean : 23.748 | Mean :18.446 | Mean :11.877 | Mean : 27.93 | Mean : 34.73 | Mean :20.486 | Mean : 31.15 | Mean :14.578 | Mean : 21.85 | Mean : 31.892 | Mean :1.504 | Mean : 27.106 | Mean : 28.046 | Mean :15.209 | Mean : 25.837 | Mean :15.702 | Mean :13.685 | Mean : 19.415 | Mean : 9.718 | Mean : 21.40 | Mean : 20.050 | Mean :14.560 | Mean :10.811 | Mean : 22.706 | Mean : 27.90 | Mean :17.497 | Mean : 25.441 | Mean :12.944 | Mean :18.305 | Mean : 25.765 | Mean :1.497 | Mean : 22.450 | Mean : 23.494 | Mean :13.645 | NA | NA | Mean :0 | Mean :0.2 | Mean :1.9 | Mean :1.4 | Mean :1 | Mean :2.1801 | Mean :-1.293e-10 | Mean :0.12356 | Mean :0.017697 | Mean :-0.6744 | Mean : 2.6089 | Mean :2.8 | Mean :4.05 | Mean :0.5 | |
| ‘{11C:B:367:0: 90.9}’ : 1 | ‘{12P:A:611:1: 16.7}’: 1 | 1nly 2PE 403 B: 4 | 2agd : 33 | MG : 73 | 3rd Qu.: 906.5 | E : 59 | 3rd Qu.:0.85076 | 3rd Qu.:0.00000 | 3rd Qu.:0.732913 | 3rd Qu.:0.00000 | 3rd Qu.:21.00 | 3rd Qu.:21.00 | 3rd Qu.:20.00 | 3rd Qu.:146.0 | 3rd Qu.:137.00 | 3rd Qu.:10.000 | 3rd Qu.: 2.000 | 3rd Qu.: 5.000 | 3rd Qu.:0.0000 | 3rd Qu.: 21.00 | 3rd Qu.:151.5 | 3rd Qu.:10.000 | 3rd Qu.: 2.000 | 3rd Qu.: 6.000 | 3rd Qu.:0.0000 | 3rd Qu.: 0.000 | 3rd Qu.: 35.00 | 3rd Qu.: 0.00000 | 3rd Qu.: 0.00000 | 3rd Qu.: 0.000 | 3rd Qu.: 0.00000 | 3rd Qu.: 0.0000 | 3rd Qu.:1.966 | 3rd Qu.: 0.0000 | 3rd Qu.: 0.000 | 3rd Qu.: 0.000 | 3rd Qu.: 43.00 | 3rd Qu.: 18.00 | 3rd Qu.: 0.0000 | 3rd Qu.: 2.00 | 3rd Qu.: 0.000 | 3rd Qu.: 0.00 | 3rd Qu.: 0.00 | 3rd Qu.: 0.000 | 3rd Qu.:0.0000000 | 3rd Qu.: 1.000 | 3rd Qu.: 0.000 | 3rd Qu.: 2.000 | 3rd Qu.:0.0000 | 3rd Qu.:0.25000 | 3rd Qu.: 2.000 | 3rd Qu.: 0.0000 | 3rd Qu.:0.0000 | 3rd Qu.: 4.000 | 3rd Qu.: 38.00 | 3rd Qu.: 2.000 | 3rd Qu.:2.000 | 3rd Qu.: 44.00 | 3rd Qu.: 0.000 | 3rd Qu.: 0.0000 | 3rd Qu.:10.000 | 3rd Qu.: 2 | 3rd Qu.: 854.38 | 3rd Qu.: 22.2985 | 3rd Qu.:0.02896 | 3rd Qu.:0.14090 | 3rd Qu.:0 | 3rd Qu.: 1.4996 | 3rd Qu.: 12.042 | 3rd Qu.:0.25159 | 3rd Qu.: 0.168 | 3rd Qu.: 7.000 | 3rd Qu.:0.00000 | 3rd Qu.:0.0000 | 3rd Qu.: 3.000 | 3rd Qu.: 3.000 | 3rd Qu.: 168.0 | 3rd Qu.: 168.0 | 3rd Qu.: 38.688 | 3rd Qu.: 21.9729 | 3rd Qu.:0.67121 | 3rd Qu.:0.233224 | 3rd Qu.: 1.4996 | 3rd Qu.: 12.042 | 3rd Qu.:0.24083 | 3rd Qu.: 1.000 | 3rd Qu.: 696730 | 3rd Qu.:1.040e+11 | 3rd Qu.:3.450e+15 | 3rd Qu.:7.061e+12 | 3rd Qu.:0.6023 | 3rd Qu.:0.07130 | 3rd Qu.:0.0017078 | 3rd Qu.: 0.032706 | 3rd Qu.:1.638e+08 | 3rd Qu.:3.399e+15 | 3rd Qu.:1.310e+16 | 3rd Qu.:4.317e+12 | 3rd Qu.:1.798e+12 | 3rd Qu.:6.005e+13 | 3rd Qu.: 0.59074 | 3rd Qu.: 0.035131 | 3rd Qu.: 0.19430 | 3rd Qu.:0.019454 | 3rd Qu.:0.008888 | 3rd Qu.: 0.188370 | 3rd Qu.: 4836.0 | 3rd Qu.: 0.74520 | 3rd Qu.:0.36218 | 3rd Qu.:0.62986 | 3rd Qu.:0.7307 | 3rd Qu.:10.444 | 3rd Qu.: 5.559 | 3rd Qu.:3.500 | 3rd Qu.: 302935 | 3rd Qu.:2.021e+10 | 3rd Qu.:3.584e+14 | 3rd Qu.:1.663e+12 | 3rd Qu.:0.94022 | 3rd Qu.:0.17908 | 3rd Qu.:0.0077478 | 3rd Qu.: 0.13241 | 3rd Qu.:6.710e+07 | 3rd Qu.:5.384e+14 | 3rd Qu.:2.410e+15 | 3rd Qu.:1.148e+12 | 3rd Qu.:5.763e+11 | 3rd Qu.:1.024e+13 | 3rd Qu.: 1.50092 | 3rd Qu.: 0.2253 | 3rd Qu.: 1.267 | 3rd Qu.: 0.08749 | 3rd Qu.: 0.04610 | 3rd Qu.: 0.7649 | 3rd Qu.: 2746.61 | 3rd Qu.: 0.77139 | 3rd Qu.:0.37270 | 3rd Qu.:0.6381 | 3rd Qu.:0.74054 | 3rd Qu.:10.029 | 3rd Qu.: 5.245 | 3rd Qu.:3.257 | 3rd Qu.: 56.641 | 3rd Qu.:33.978 | 3rd Qu.: 23.583 | 3rd Qu.: 38.838 | 3rd Qu.:20.440 | 3rd Qu.: 48.767 | 3rd Qu.: 45.23 | 3rd Qu.: 32.851 | 3rd Qu.:20.5132 | 3rd Qu.: 50.205 | 3rd Qu.: 64.107 | 3rd Qu.: 37.850 | 3rd Qu.: 58.411 | 3rd Qu.:25.746 | 3rd Qu.: 40.040 | 3rd Qu.: 60.131 | 3rd Qu.:1.5564 | 3rd Qu.: 52.509 | 3rd Qu.: 50.984 | 3rd Qu.:29.3362 | 3rd Qu.: 41.737 | 3rd Qu.:25.607 | 3rd Qu.:20.101 | 3rd Qu.: 31.419 | 3rd Qu.:15.103 | 3rd Qu.: 35.405 | 3rd Qu.: 36.197 | 3rd Qu.:23.070 | 3rd Qu.:18.8072 | 3rd Qu.: 37.108 | 3rd Qu.: 48.289 | 3rd Qu.:30.166 | 3rd Qu.: 44.802 | 3rd Qu.:20.096 | 3rd Qu.: 30.889 | 3rd Qu.: 44.369 | 3rd Qu.:1.5503 | 3rd Qu.: 39.929 | 3rd Qu.: 38.667 | 3rd Qu.:25.2114 | 3rd Qu.: 116.0 | 3rd Qu.: 116.0 | 3rd Qu.: 28.53 | 3rd Qu.: 19.122 | 3rd Qu.:0.7332 | 3rd Qu.:0.22237 | 3rd Qu.: 1.4996 | 3rd Qu.: 12.042 | 3rd Qu.:0.22576 | 3rd Qu.: 1.000 | 3rd Qu.: 454677 | 3rd Qu.:4.092e+10 | 3rd Qu.:9.234e+14 | 3rd Qu.:3.486e+12 | 3rd Qu.:0.6629 | 3rd Qu.:0.07968 | 3rd Qu.:0.0019825 | 3rd Qu.: 0.047327 | 3rd Qu.:1.003e+08 | 3rd Qu.:1.007e+15 | 3rd Qu.:4.857e+15 | 3rd Qu.:2.047e+12 | 3rd Qu.:9.320e+11 | 3rd Qu.:2.355e+13 | 3rd Qu.: 0.73328 | 3rd Qu.: 0.048737 | 3rd Qu.: 0.3113 | 3rd Qu.: 0.029483 | 3rd Qu.: 0.014087 | 3rd Qu.: 0.26616 | 3rd Qu.: 3566.0 | 3rd Qu.: 0.54183 | 3rd Qu.:0.38227 | 3rd Qu.:0.6449 | 3rd Qu.:0.7456 | 3rd Qu.: 9.760 | 3rd Qu.: 5.087 | 3rd Qu.:3.199 | 3rd Qu.: 215745 | 3rd Qu.:1.074e+10 | 3rd Qu.:1.223e+14 | 3rd Qu.:9.148e+11 | 3rd Qu.:0.9293 | 3rd Qu.:0.16747 | 3rd Qu.:0.006904 | 3rd Qu.: 0.15802 | 3rd Qu.:4.757e+07 | 3rd Qu.:2.388e+14 | 3rd Qu.:1.233e+15 | 3rd Qu.:6.098e+11 | 3rd Qu.:3.287e+11 | 3rd Qu.:5.477e+12 | 3rd Qu.: 1.5066 | 3rd Qu.: 0.2116 | 3rd Qu.: 1.312 | 3rd Qu.: 0.10607 | 3rd Qu.: 0.06186 | 3rd Qu.: 0.7679 | 3rd Qu.: 2390.2 | 3rd Qu.: 0.57337 | 3rd Qu.:0.39035 | 3rd Qu.:0.6513 | 3rd Qu.:0.7520 | 3rd Qu.: 9.415 | 3rd Qu.: 4.799 | 3rd Qu.:3.008 | 3rd Qu.: 49.87 | 3rd Qu.:29.18 | 3rd Qu.: 21.059 | 3rd Qu.: 34.543 | 3rd Qu.:18.186 | 3rd Qu.: 42.74 | 3rd Qu.: 39.92 | 3rd Qu.: 29.437 | 3rd Qu.:18.433 | 3rd Qu.: 43.31 | 3rd Qu.: 57.04 | 3rd Qu.:32.94 | 3rd Qu.: 51.28 | 3rd Qu.:23.114 | 3rd Qu.: 35.659 | 3rd Qu.: 52.10 | 3rd Qu.:1.728 | 3rd Qu.: 45.87 | 3rd Qu.: 44.90 | 3rd Qu.:25.898 | 3rd Qu.: 38.102 | 3rd Qu.:23.888 | 3rd Qu.:18.888 | 3rd Qu.: 28.201 | 3rd Qu.:14.408 | 3rd Qu.: 32.729 | 3rd Qu.: 33.268 | 3rd Qu.:21.486 | 3rd Qu.:17.473 | 3rd Qu.: 34.40 | 3rd Qu.: 44.126 | 3rd Qu.:27.694 | 3rd Qu.: 40.98 | 3rd Qu.:18.773 | 3rd Qu.: 28.14 | 3rd Qu.: 40.81 | 3rd Qu.:1.724 | 3rd Qu.: 36.434 | 3rd Qu.: 34.773 | 3rd Qu.:22.51 | 3rd Qu.: 77.0 | 3rd Qu.: 77.0 | 3rd Qu.: 21.400 | 3rd Qu.: 16.739 | 3rd Qu.:0.7961 | 3rd Qu.:0.21365 | 3rd Qu.: 1.4996 | 3rd Qu.: 12.042 | 3rd Qu.:0.20999 | 3rd Qu.: 1.0 | 3rd Qu.: 284910 | 3rd Qu.:1.613e+10 | 3rd Qu.:2.111e+14 | 3rd Qu.:1.329e+12 | 3rd Qu.: 0.6740 | 3rd Qu.:0.08241 | 3rd Qu.:0.0021248 | 3rd Qu.: 0.05751 | 3rd Qu.:5.369e+07 | 3rd Qu.:3.249e+14 | 3rd Qu.:1.604e+15 | 3rd Qu.:8.827e+11 | 3rd Qu.:4.264e+11 | 3rd Qu.:7.929e+12 | 3rd Qu.: 0.77278 | 3rd Qu.: 0.0590 | 3rd Qu.: 0.35 | 3rd Qu.: 0.03531 | 3rd Qu.: 0.01786 | 3rd Qu.: 0.2793 | 3rd Qu.: 2675.0 | 3rd Qu.: 0.33890 | 3rd Qu.:0.40493 | 3rd Qu.:0.6512 | 3rd Qu.:0.7507 | 3rd Qu.: 9.005 | 3rd Qu.: 4.622 | 3rd Qu.:2.983 | 3rd Qu.: 161124 | 3rd Qu.:5.097e+09 | 3rd Qu.:4.292e+13 | 3rd Qu.: 3.814e+11 | 3rd Qu.: 0.8879 | 3rd Qu.:0.14303 | 3rd Qu.:0.0056666 | 3rd Qu.: 0.14540 | 3rd Qu.:2.778e+07 | 3rd Qu.:7.848e+13 | 3rd Qu.:4.444e+14 | 3rd Qu.: 2.723e+11 | 3rd Qu.:1.512e+11 | 3rd Qu.:2.241e+12 | 3rd Qu.: 1.4266 | 3rd Qu.: 0.182 | 3rd Qu.: 1.2 | 3rd Qu.: 0.10500 | 3rd Qu.: 0.05847 | 3rd Qu.: 0.671 | 3rd Qu.: 2092.3 | 3rd Qu.: 0.38593 | 3rd Qu.:0.41212 | 3rd Qu.:0.6631 | 3rd Qu.:0.7566 | 3rd Qu.: 8.681 | 3rd Qu.: 4.366 | 3rd Qu.:2.817 | 3rd Qu.: 43.47 | 3rd Qu.:25.271 | 3rd Qu.:18.842 | 3rd Qu.: 30.300 | 3rd Qu.:16.188 | 3rd Qu.: 36.452 | 3rd Qu.: 34.188 | 3rd Qu.:24.972 | 3rd Qu.:15.762 | 3rd Qu.: 37.65 | 3rd Qu.: 48.64 | 3rd Qu.:28.197 | 3rd Qu.: 44.26 | 3rd Qu.:19.823 | 3rd Qu.: 30.86 | 3rd Qu.: 45.414 | 3rd Qu.:1.834 | 3rd Qu.: 39.104 | 3rd Qu.: 38.865 | 3rd Qu.:22.142 | 3rd Qu.: 34.788 | 3rd Qu.:22.350 | 3rd Qu.:16.698 | 3rd Qu.: 25.292 | 3rd Qu.:13.070 | 3rd Qu.: 28.92 | 3rd Qu.: 30.453 | 3rd Qu.:19.279 | 3rd Qu.:15.634 | 3rd Qu.: 31.309 | 3rd Qu.: 39.99 | 3rd Qu.:25.164 | 3rd Qu.: 36.887 | 3rd Qu.:17.179 | 3rd Qu.:24.710 | 3rd Qu.: 36.773 | 3rd Qu.:1.833 | 3rd Qu.: 33.057 | 3rd Qu.: 31.388 | 3rd Qu.:20.045 | NA | NA | 3rd Qu.:0 | 3rd Qu.:0.2 | 3rd Qu.:1.9 | 3rd Qu.:1.4 | 3rd Qu.:1 | 3rd Qu.:2.5000 | 3rd Qu.: 7.019e-11 | 3rd Qu.:0.14493 | 3rd Qu.:0.021005 | 3rd Qu.:-0.4797 | 3rd Qu.: 3.2321 | 3rd Qu.:2.8 | 3rd Qu.:4.05 | 3rd Qu.:0.5 | |
| ‘{12P:A:611:1: 68.8}’ : 1 | ‘{12P:A:611:1: 20.2}’: 1 | 2awe BGM 2 C : 4 | 5chx : 32 | ZN : 72 | Max. :9002.0 | F : 30 | Max. :1.00000 | Max. :0.92702 | Max. :1.000000 | Max. :1.00000 | Max. :91.00 | Max. :91.00 | Max. :91.00 | Max. :617.0 | Max. :617.00 | Max. :62.000 | Max. :13.000 | Max. :24.000 | Max. :6.0000 | Max. :104.00 | Max. :694.0 | Max. :69.000 | Max. :13.000 | Max. :35.000 | Max. :6.0000 | Max. :630.000 | Max. :202.00 | Max. :27.00000 | Max. :17.00000 | Max. :160.000 | Max. :19.00000 | Max. :191.0000 | Max. :5.976 | Max. :207.0000 | Max. :91.000 | Max. :121.000 | Max. :1996.00 | Max. :101.00 | Max. :424.0000 | Max. :69.00 | Max. :633.000 | Max. :56.00 | Max. :109.00 | Max. :60.000 | Max. :0.1225906 | Max. :520.000 | Max. :92.000 | Max. :84.000 | Max. :1.0000 | Max. :1.00000 | Max. :430.000 | Max. :36.0000 | Max. :1.0000 | Max. :31.000 | Max. :320.00 | Max. :39.000 | Max. :4.000 | Max. :668.00 | Max. :1329.000 | Max. :67.0000 | Max. :21.000 | Max. :35 | Max. :11861.59 | Max. :171.3310 | Max. :0.24060 | Max. :1.07858 | Max. :0 | Max. :27.1637 | Max. :101.722 | Max. :2.36216 | Max. :22.768 | Max. :44.000 | Max. :3.00000 | Max. :6.0000 | Max. :19.000 | Max. :18.000 | Max. :114577.0 | Max. :114577.0 | Max. :304.672 | Max. :170.1131 | Max. :4.55446 | Max. :5.242593 | Max. :27.1637 | Max. :101.722 | Max. :6.64729 | Max. :21.000 | Max. :49345171 | Max. :3.964e+14 | Max. :7.138e+20 | Max. :3.849e+17 | Max. :2.7950 | Max. :1.37240 | Max. :0.0631439 | Max. :11.295451 | Max. :1.164e+11 | Max. :1.977e+21 | Max. :9.674e+21 | Max. :2.842e+17 | Max. :2.171e+17 | Max. :3.258e+18 | Max. :17.17392 | Max. :25.897381 | Max. :171.94542 | Max. :7.900524 | Max. :5.637239 | Max. :28.417773 | Max. :38084.0 | Max. : 27.82149 | Max. :0.98000 | Max. :0.99665 | Max. :0.9947 | Max. :36.604 | Max. :18.725 | Max. :9.556 | Max. :24714871 | Max. :8.972e+13 | Max. :6.329e+19 | Max. :9.725e+16 | Max. :5.62637 | Max. :5.69279 | Max. :0.5724013 | Max. :197.49046 | Max. :5.395e+10 | Max. :3.508e+20 | Max. :2.378e+21 | Max. :7.447e+16 | Max. :7.341e+16 | Max. :9.857e+17 | Max. :102.77749 | Max. :818.9250 | Max. :6758.274 | Max. :171.31354 | Max. :153.86227 | Max. :350.5213 | Max. :21264.14 | Max. : 33.52991 | Max. :0.97604 | Max. :0.9971 | Max. :0.99744 | Max. :34.921 | Max. :18.077 | Max. :9.418 | Max. :200.272 | Max. :95.351 | Max. :112.718 | Max. :147.067 | Max. :75.181 | Max. :157.340 | Max. :166.35 | Max. :109.055 | Max. :77.7094 | Max. :156.359 | Max. :236.712 | Max. :104.851 | Max. :210.215 | Max. :97.166 | Max. :130.948 | Max. :203.545 | Max. :2.0322 | Max. :172.711 | Max. :176.089 | Max. :95.4995 | Max. :151.339 | Max. :71.249 | Max. :87.309 | Max. :113.920 | Max. :61.664 | Max. :124.889 | Max. :125.789 | Max. :84.724 | Max. :69.5214 | Max. :118.097 | Max. :180.597 | Max. :81.134 | Max. :167.254 | Max. :82.495 | Max. :106.625 | Max. :154.886 | Max. :2.0189 | Max. :136.019 | Max. :136.376 | Max. :74.6305 | Max. :69202.0 | Max. :69202.0 | Max. :243.36 | Max. :157.642 | Max. :5.2154 | Max. :5.59081 | Max. :27.1637 | Max. :101.722 | Max. :6.68747 | Max. :21.000 | Max. :41656459 | Max. :2.322e+14 | Max. :2.507e+20 | Max. :2.635e+17 | Max. :3.5846 | Max. :1.54427 | Max. :0.0772914 | Max. :25.736682 | Max. :9.502e+10 | Max. :1.397e+21 | Max. :6.592e+21 | Max. :1.983e+17 | Max. :1.548e+17 | Max. :2.350e+18 | Max. :21.29922 | Max. :27.912393 | Max. :391.5346 | Max. :26.972240 | Max. :27.795944 | Max. :63.83540 | Max. :30420.0 | Max. : 47.29435 | Max. :0.98119 | Max. :0.9944 | Max. :0.9964 | Max. :36.252 | Max. :18.050 | Max. :9.210 | Max. :22944763 | Max. :7.349e+13 | Max. :4.557e+19 | Max. :7.699e+16 | Max. :8.0702 | Max. :5.06822 | Max. :0.500448 | Max. :210.06811 | Max. :4.982e+10 | Max. :2.861e+20 | Max. :2.039e+21 | Max. :6.463e+16 | Max. :6.386e+16 | Max. :7.737e+17 | Max. :105.3442 | Max. :603.4435 | Max. :7915.238 | Max. :200.19069 | Max. :193.60574 | Max. :457.1927 | Max. :19705.2 | Max. : 59.38051 | Max. :0.97713 | Max. :0.9970 | Max. :0.9981 | Max. :34.925 | Max. :17.391 | Max. :9.391 | Max. :179.70 | Max. :85.22 | Max. :105.998 | Max. :136.665 | Max. :70.892 | Max. :145.89 | Max. :154.74 | Max. :100.360 | Max. :75.577 | Max. :146.07 | Max. :222.48 | Max. :97.06 | Max. :193.13 | Max. :94.893 | Max. :121.148 | Max. :190.28 | Max. :2.815 | Max. :159.04 | Max. :160.46 | Max. :88.668 | Max. :148.035 | Max. :68.588 | Max. :84.675 | Max. :110.876 | Max. :58.878 | Max. :121.465 | Max. :120.155 | Max. :82.675 | Max. :70.120 | Max. :113.48 | Max. :173.577 | Max. :77.430 | Max. :159.45 | Max. :80.681 | Max. :103.29 | Max. :149.41 | Max. :2.816 | Max. :129.619 | Max. :132.934 | Max. :73.50 | Max. :43653.0 | Max. :43653.0 | Max. :211.432 | Max. :145.835 | Max. :6.2512 | Max. :5.88611 | Max. :27.1637 | Max. :101.722 | Max. :6.54564 | Max. :16.0 | Max. :35083862 | Max. :1.447e+14 | Max. :1.204e+20 | Max. :1.817e+17 | Max. :14.9298 | Max. :2.07605 | Max. :0.1034693 | Max. :38.42210 | Max. :7.655e+10 | Max. :9.683e+20 | Max. :4.644e+21 | Max. :1.393e+17 | Max. :1.152e+17 | Max. :1.666e+18 | Max. :227.93344 | Max. :1057.2979 | Max. :50815.39 | Max. :41.25210 | Max. :43.13876 | Max. :2296.0034 | Max. :26429.0 | Max. : 46.94586 | Max. :0.97955 | Max. :0.9960 | Max. :0.9957 | Max. :35.864 | Max. :17.098 | Max. :8.998 | Max. :21022273 | Max. :6.008e+13 | Max. :3.318e+19 | Max. : 6.358e+16 | Max. :33.3835 | Max. :6.14077 | Max. :0.3972859 | Max. :206.08879 | Max. :4.546e+10 | Max. :2.268e+20 | Max. :1.708e+21 | Max. : 5.315e+16 | Max. :5.340e+16 | Max. :5.814e+17 | Max. :1140.7211 | Max. :26490.253 | Max. :1272960.3 | Max. :209.90438 | Max. :212.44810 | Max. :25694.954 | Max. :18229.4 | Max. : 46.01001 | Max. :0.97577 | Max. :0.9955 | Max. :0.9964 | Max. :34.824 | Max. :16.494 | Max. :9.406 | Max. :170.30 | Max. :79.432 | Max. :99.810 | Max. :127.583 | Max. :67.889 | Max. :135.315 | Max. :144.685 | Max. :93.840 | Max. :73.417 | Max. :136.63 | Max. :208.22 | Max. :90.235 | Max. :180.72 | Max. :90.180 | Max. :112.70 | Max. :177.408 | Max. :3.303 | Max. :146.882 | Max. :151.666 | Max. :83.086 | Max. :144.452 | Max. :65.969 | Max. :81.130 | Max. :107.877 | Max. :56.996 | Max. :117.63 | Max. :114.398 | Max. :80.259 | Max. :70.185 | Max. :108.859 | Max. :167.34 | Max. :74.859 | Max. :150.965 | Max. :77.797 | Max. :99.660 | Max. :144.076 | Max. :3.303 | Max. :122.797 | Max. :129.291 | Max. :71.998 | NA | NA | Max. :0 | Max. :0.2 | Max. :1.9 | Max. :1.4 | Max. :1 | Max. :3.6823 | Max. : 4.449e-08 | Max. :0.42034 | Max. :0.176686 | Max. :-0.1905 | Max. :27.3234 | Max. :2.8 | Max. :4.05 | Max. :0.5 | |
| (Other) :1988 | (Other) :1989 | (Other) :1965 | (Other):1745 | (Other):1291 | NA | (Other): 111 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
Filtracja wczytanego i wstępnie przetworzonego zbioru o najpopularniejsze 50 wartości kolumny res_name
data_without_missing_val_distinct <- data_without_missing_val %>% distinct(pdb_code, res_name)
names_of_RES_NAMES_first_50 <- data_without_missing_val_distinct %>% group_by(res_name) %>% summarise(n = n()) %>% arrange(desc(n)) %>% head(50) %>% select(res_name)
names_of_RES_NAMES_first_50_vector <- unlist(names_of_RES_NAMES_first_50)
data_without_missing_val_50_most_popular <- data_without_missing_val %>% filter(res_name %in% names_of_RES_NAMES_first_50_vector)
Korelacja zbudowana dla tabeli zawierającej odfiltrowane wcześniej dane(delete_coulmn) oraz zawierające 50 najpopularniejszych wartości res_name. Użyta funkcja korelacji z atrybutem “pairwise.complete.obs” który pomija puste wartości Na.
data_without_missing_val_50_most_popular_without_not_cor_collumn <- data_without_missing_val_50_most_popular %>% select(-delete_coulmn)
data_corelation <- cor(data_without_missing_val_50_most_popular_without_not_cor_collumn, use = "pairwise.complete.obs")
ggcorrplot(data_corelation)
Powyższy wykres ukazuje 10 klas res_name posiadających najwięcej przykładów.
res_name_number_of_data <- data_without_missing_val_distinct %>% group_by(res_name) %>% summarise(n = n()) %>% arrange(desc(n)) %>% head(10)
ggplot(res_name_number_of_data , aes(x = res_name, y = n, order = desc(n))) + geom_bar(stat="identity")
Rozkład liczby atomów (local_res_atom_non_h_count) i elektronrów (local_res_atom_non_h_electron_sum)
rozk <- stack(data_without_missing_val_50_most_popular %>% select(local_res_atom_non_h_count, local_res_atom_non_h_electron_sum))
ggplot(rozk, aes(x = values)) + geom_density(aes(group=ind, colour=ind, fill=ind), alpha=0.3)
Tabela przedtawiające 10 klas z największą niezgodnością liczby atomów
## res_name diffr
## NAG :7 Min. :1.0
## PG4 :2 1st Qu.:1.0
## FUC :1 Median :1.0
## 017 :0 Mean :1.7
## 11C :0 3rd Qu.:1.0
## 12P :0 Max. :6.0
## (Other):0
| res_name | diffr |
|---|---|
| PG4 | 6 |
| PG4 | 3 |
| NAG | 1 |
| NAG | 1 |
| NAG | 1 |
| NAG | 1 |
| NAG | 1 |
| FUC | 1 |
| NAG | 1 |
| NAG | 1 |
Tabela przedtawiająca 10 klas z największą niezgodnością liczby elektronów
## res_name diffr
## 5R6 :4 Min. :263.0
## VQ7 :3 1st Qu.:277.0
## 15P :2 Median :329.0
## DSL :1 Mean :315.8
## 017 :0 3rd Qu.:329.0
## 11C :0 Max. :374.0
## (Other):0
| res_name | diffr |
|---|---|
| 15P | 374 |
| 15P | 374 |
| 5R6 | 329 |
| 5R6 | 329 |
| 5R6 | 329 |
| 5R6 | 329 |
| VQ7 | 277 |
| VQ7 | 277 |
| VQ7 | 277 |
| DSL | 263 |
Poniżej wykresy pokazujące rozkład wartości wszystkich kolumn zaczynających się od part_01 z zaznaczeniem (graficznym i liczbowym) średniej wartości.
par01 <- data_without_missing_val_50_most_popular %>% select(part_01_shape_segments_count:part_01_density_Z_4_0)
for (column_number in 1:length(par01)) {
column <- par01[,column_number]
mean_val <- mean(column)
p <- ggplot() + aes(column) + geom_histogram(fill="red", col="black") + ylab(paste("number of ", names(par01[column_number]))) + xlab(names(par01[column_number])) + labs(title=paste("Histogram of ", names(par01[column_number]))) + geom_vline(xintercept=mean_val, color="blue", linetype="dotted", size=0.5) + annotate("text", x = mean_val, y = -100, label = mean_val)
print(p)
}
Miary R^2 i RMSE dla liczby atomów
RMSE dla atomów: 2.187909810{-14}
R2 dla atomów: 1
RMSE dla elektronów: 1.759844510{-13}
R2 dla elektronów: 1
#inTraining <- createDataPartition(y = data_without_missing_val$res_name,p = .75,list = FALSE)
#training <- data_without_missing_val[ inTraining,]
#testing <- data_without_missing_val[-inTraining,]
#ctrl <- trainControl(method = "repeatedcv",number = 2,repeats = 5)
#Class <- data_without_missing_val %>% select(res_name)
#fit <- train(res_name ~ .,data = training,method = "rf",trControl = ctrl,ntree = 10)